Vibrational Frequencies calculated at CCSD=FULL/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3744 |
3556 |
51.44 |
|
|
|
2 |
A |
2666 |
2532 |
47.58 |
|
|
|
3 |
A |
1277 |
1213 |
49.76 |
|
|
|
4 |
A |
1031 |
979 |
4.68 |
|
|
|
5 |
A |
779 |
740 |
43.76 |
|
|
|
6 |
A |
506 |
481 |
102.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5001.3 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4750.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.